CCCBDB calculation results Page

using model chemistry: PBEPBE/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	3	yes	C1 cis	¹A^'

State

Conformation

minimum conformation

conformer description

state description

CS cis

¹A^'

yes

C1 cis

¹A^'

Conformer 1 (CS cis)

Jump to S1C2 S1C3

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-208.890829
Energy at 298.15K	-208.896951
HF Energy	-208.890829
Nuclear repulsion energy	117.415411

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3473	11.61
2	A'	3080	3037	16.28
3	A'	2975	2934	54.57
4	A'	2907	2867	98.97
5	A'	1699	1676	326.79
6	A'	1521	1500	17.28
7	A'	1456	1436	5.28
8	A'	1441	1421	1.84
9	A'	1380	1361	17.87
10	A'	1295	1277	64.05
11	A'	1141	1125	30.04
12	A'	998	984	44.73
13	A'	592	584	14.69
14	A'	337	332	7.83
15	A"	3042	3000	33.93
16	A"	1484	1463	10.19
17	A"	1132	1116	0.33
18	A"	1000	986	2.07
19	A"	692	683	171.70
20	A"	217	214	0.71
21	A"	138	136	0.03

Unscaled Zero Point Vibrational Energy (zpe) 16023.0 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15801.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G

A	B	C
1.45770	0.14138	0.13215

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	-0.765	0.000
O2	1.424	-1.263	0.000
N3	0.000	0.581	0.000
C4	-1.344	1.154	0.000
H5	-0.653	-1.382	0.000
H6	0.806	1.207	0.000
H7	-2.077	0.330	0.000
H8	-1.524	1.772	0.897
H9	-1.524	1.772	-0.897

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2529	1.3739	2.5101	1.1137	2.0427	2.5940	3.2368	3.2368
O2	1.2529		2.3299	3.6745	2.0804	2.5462	3.8465	4.3254	4.3254
N3	1.3739	2.3299		1.4610	2.0689	1.0205	2.0922	2.1322	2.1322
C4	2.5101	3.6745	1.4610		2.6280	2.1509	1.1022	1.1043	1.1043
H5	1.1137	2.0804	2.0689	2.6280		2.9719	2.2271	3.3930	3.3930
H6	2.0427	2.5462	1.0205	2.1509	2.9719		3.0135	2.5600	2.5600
H7	2.5940	3.8465	2.0922	1.1022	2.2271	3.0135		1.7858	1.7858
H8	3.2368	4.3254	2.1322	1.1043	3.3930	2.5600	1.7858		1.7936
H9	3.2368	4.3254	2.1322	1.1043	3.3930	2.5600	1.7858	1.7936

picture of N-methylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.577	C1	N3	H6	116.323
O2	C1	N3	124.926	O2	C1	H5	122.955
N3	C1	H5	112.119	N3	C4	H7	108.614
N3	C4	H8	111.687	N3	C4	H9	111.687
C4	N3	H6	119.101	H7	C4	H8	108.059
H7	C4	H9	108.059	H8	C4	H9	108.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.302
2	O	-0.418
3	N	-0.551
4	C	-0.306
5	H	0.111
6	H	0.327
7	H	0.179
8	H	0.178
9	H	0.178

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-3.074	3.026	0.000	4.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.357	4.098	0.000
y	4.098	-24.439	0.000
z	0.000	0.000	-24.830

Traceless
	x	y	z
x	-1.722	4.098	0.000
y	4.098	1.154	0.000
z	0.000	0.000	0.568

Polar
3z²-r²	1.136
x²-y²	-1.918
xy	4.098
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.653	-1.244	0.000
y	-1.244	5.767	0.000
z	0.000	0.000	2.796

<r²> (average value of r²) Å²

<r²>	91.283
(<r²>)^1/2	9.554

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-208.890829
Energy at 298.15K	-208.896951
HF Energy	-208.890829
Nuclear repulsion energy	117.415411

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G

A	B	C
1.45770	0.14138	0.13215

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-208.892580
Energy at 298.15K	-208.898767
HF Energy	-208.892580
Nuclear repulsion energy	119.721034

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3499	11.56
2	A	3106	3063	1.05
3	A	3054	3012	33.58
4	A	2985	2944	40.29
5	A	2931	2890	124.47
6	A	1681	1658	205.49
7	A	1534	1512	57.28
8	A	1502	1481	12.97
9	A	1478	1458	45.52
10	A	1427	1407	26.74
11	A	1383	1364	12.97
12	A	1208	1192	49.45
13	A	1143	1127	38.00
14	A	1138	1122	0.90
15	A	981	967	0.35
16	A	950	937	14.44
17	A	753	743	0.02
18	A	591	583	112.15
19	A	346	341	53.96
20	A	293	289	14.21
21	A	106	105	0.53

Unscaled Zero Point Vibrational Energy (zpe) 16068.2 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 15846.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G

A	B	C
0.63751	0.20085	0.15737

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.868	0.452	0.002
O2	1.411	-0.677	0.001
N3	-0.489	0.664	-0.013
C4	-1.439	-0.454	0.003
H5	1.449	1.401	0.008
H6	-0.837	1.618	0.047
H7	-2.448	-0.081	-0.226
H8	-1.148	-1.198	-0.755
H9	-1.454	-0.961	0.983

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2528	1.3730	2.4780	1.1132	2.0663	3.3658	2.7127	2.8897
O2	1.2528		2.3255	2.8588	2.0786	3.2133	3.9113	2.7190	3.0425
N3	1.3730	2.3255		1.4671	2.0730	1.0176	2.1068	2.1102	2.1367
C4	2.4780	2.8588	1.4671		3.4321	2.1579	1.0995	1.1012	1.1042
H5	1.1132	2.0786	2.0730	3.4321		2.2965	4.1755	3.7527	3.8676
H6	2.0663	3.2133	1.0176	2.1579	2.2965		2.3571	2.9447	2.8122
H7	3.3658	3.9113	2.1068	1.0995	4.1755	2.3571		1.7935	1.7952
H8	2.7127	2.7190	2.1102	1.1012	3.7527	2.9447	1.7935		1.7809
H9	2.8897	3.0425	2.1367	1.1042	3.8676	2.8122	1.7952	1.7809

picture of N-methylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.462	C1	N3	H6	118.863
O2	C1	N3	124.600	O2	C1	H5	122.831
N3	C1	H5	112.568	N3	C4	H7	109.504
N3	C4	H8	109.673	N3	C4	H9	111.626
C4	N3	H6	119.462	H7	C4	H8	109.171
H7	C4	H9	109.107	H8	C4	H9	107.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.296
2	O	-0.417
3	N	-0.559
4	C	-0.313
5	H	0.119
6	H	0.318
7	H	0.172
8	H	0.212
9	H	0.172

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-3.120	2.601	-0.000	4.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.575	2.644	0.000
y	2.644	-22.085	-0.000
z	0.000	-0.000	-24.846

Traceless
	x	y	z
x	-2.109	2.644	0.000
y	2.644	3.126	-0.000
z	0.000	-0.000	-1.016

Polar
3z²-r²	-2.033
x²-y²	-3.490
xy	2.644
xz	0.000
yz	-0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.159	-0.191	-0.000
y	-0.191	5.006	-0.000
z	-0.000	-0.000	2.785

<r²> (average value of r²) Å²

<r²>	79.924
(<r²>)^1/2	8.940

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: PBEPBE/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)